9C3L

Crystal structure of GDP-bound KRAS G12D/I55E: Suppressing G12D oncogenicity via second-site I55E mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	136.214, 78.731, 56.158
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	19.680 - 1.420
R-factor	0.1767
Rwork	0.176
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5us4
RMSD bond length	0.016
RMSD bond angle	1.520
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.680	19.680	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.058	0.049	0.761
Rmeas	0.063	0.053	0.826
Number of reflections	110221	1261	7924
<I/σ(I)>	16.38
Completeness [%]	98.7
Redundancy	6.7
CC(1/2)	0.998	0.995	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.2 M (NH4)2SO4; 0.2 K Acetate